# generated using pymatgen
data_Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.28632068
_cell_length_b   11.73486392
_cell_length_c   53.84720396
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr
_chemical_formula_sum   Zr42
_cell_volume   2076.5918936
_cell_formula_units_Z   42
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Zr  Zr1  1  0.521923  0.665444  0.249628  1
  Zr  Zr2  1  0.521923  1.005717  0.286890  1
  Zr  Zr3  1  0.521923  0.399430  0.242061  1
  Zr  Zr4  1  0.021923  0.899228  0.241854  1
  Zr  Zr5  1  0.021923  0.165112  0.249689  1
  Zr  Zr6  1  0.021923  0.507284  0.287072  1
  Zr  Zr7  1  0.521923  0.618841  0.331689  1
  Zr  Zr8  1  0.521923  0.888016  0.341530  1
  Zr  Zr9  1  0.521923  0.277910  0.294852  1
  Zr  Zr10  1  0.021923  0.778709  0.294858  1
  Zr  Zr11  1  0.021923  0.113709  0.330998  1
  Zr  Zr12  1  0.021923  0.389288  0.340618  1
  Zr  Zr13  1  0.521923  0.504939  0.385485  1
  Zr  Zr14  1  0.521923  0.822010  0.420866  1
  Zr  Zr15  1  0.521923  0.218677  0.374046  1
  Zr  Zr16  1  0.021923  0.725004  0.377180  1
  Zr  Zr17  1  0.021923  0.997491  0.387931  1
  Zr  Zr18  1  0.021923  0.330710  0.413930  1
  Zr  Zr19  1  0.521923  0.389603  0.457345  1
  Zr  Zr20  1  0.521923  0.727184  0.481465  1
  Zr  Zr21  1  0.521923  0.121500  0.432710  1
  Zr  Zr22  1  0.021923  0.599986  0.434963  1
  Zr  Zr23  1  0.021923  0.937567  0.459083  1
  Zr  Zr24  1  0.021923  0.205670  0.483718  1
  Zr  Zr25  1  0.521923  0.329679  0.528497  1
  Zr  Zr26  1  0.521923  0.602165  0.539248  1
  Zr  Zr27  1  0.521923  0.996459  0.502498  1
  Zr  Zr28  1  0.021923  0.505159  0.495562  1
  Zr  Zr29  1  0.021923  0.822230  0.530942  1
  Zr  Zr30  1  0.021923  0.108493  0.542382  1
  Zr  Zr31  1  0.521923  0.213461  0.585430  1
  Zr  Zr32  1  0.521923  0.548461  0.621570  1
  Zr  Zr33  1  0.521923  0.937881  0.575810  1
  Zr  Zr34  1  0.021923  0.439153  0.574897  1
  Zr  Zr35  1  0.021923  0.708328  0.584739  1
  Zr  Zr36  1  0.021923  0.049259  0.621576  1
  Zr  Zr37  1  0.521923  0.162057  0.666739  1
  Zr  Zr38  1  0.521923  0.427942  0.674573  1
  Zr  Zr39  1  0.521923  0.819885  0.629356  1
  Zr  Zr40  1  0.021923  0.321453  0.629538  1
  Zr  Zr41  1  0.021923  0.661726  0.666799  1
  Zr  Zr42  1  0.021923  0.927740  0.674367  1
